(3R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

C28H34N4O4 — CID 92740425

IUPAC(3R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1ccc(CCN2C(=O)c3nc4ccccc4n3C[C@]2(C)C(=O)NC2CCCCC2)cc1OC
InChIInChI=1S/C28H34N4O4/c1-28(27(34)29-20-9-5-4-6-10-20)18-31-22-12-8-7-11-21(22)30-25(31)26(33)32(28)16-15-19-13-14-23(35-2)24(17-19)36-3/h7-8,11-14,17,20H,4-6,9-10,15-16,18H2,1-3H3,(H,29,34)/t28-/m1/s1
InChIKeyAUIKYKDFNAAXCI-MUUNZHRXSA-N
MW490.60 g/mol
LogP3.96
Rot. Bonds7

About (3R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

(3R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 92740425) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is (3R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID92740425
Molecular FormulaC28H34N4O4
Molecular Weight490.60 g/mol
Exact Mass490.26
IUPAC Name(3R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1ccc(CCN2C(=O)c3nc4ccccc4n3C[C@]2(C)C(=O)NC2CCCCC2)cc1OC
InChIInChI=1S/C28H34N4O4/c1-28(27(34)29-20-9-5-4-6-10-20)18-31-22-12-8-7-11-21(22)30-25(31)26(33)32(28)16-15-19-13-14-23(35-2)24(17-19)36-3/h7-8,11-14,17,20H,4-6,9-10,15-16,18H2,1-3H3,(H,29,34)/t28-/m1/s1
InChIKeyAUIKYKDFNAAXCI-MUUNZHRXSA-N
XLogP3.96
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92739448
(3S)-N-cyclopentyl-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740755
N-cyclopentyl-3-methyl-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757161
N-cyclopentyl-2-[2-(dimethylamino)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 46274140
N-cyclooctyl-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 22553644
2-[3-(azepan-1-yl)propyl]-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 22553624
(3R)-N-cyclopentyl-2-(3-ethoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92886540
N-cycloheptyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 20885745
2-[(2-bromophenyl)methyl]-N-cyclohexyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757064
N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 46274165
(3S)-N-cycloheptyl-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740841
(3R)-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740568

Frequently Asked Questions

What is the IUPAC name of (3R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (3R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 92740425) is (3R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (3R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (3R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is COc1ccc(CCN2C(=O)c3nc4ccccc4n3C[C@]2(C)C(=O)NC2CCCCC2)cc1OC.
What is the InChIKey of (3R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is AUIKYKDFNAAXCI-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-28(27(34)29-20-9-5-4-6-10-20)18-31-22-12-8-7-11-21(22)30-25(31)26(33)32(28)16-15-19-13-14-23(35-2)24(17-19)36-3/h7-8,11-14,17,20H,4-6,9-10,15-16,18H2,1-3H3,(H,29,34)/t28-/m1/s1.
What are the key properties of (3R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
(3R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 490.60 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-cyclohexyl-2-[2-(3,4-dimethoxyphenyl)ethyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 92740425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).